1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea

C24H27N3OS — CID 1141809

IUPAC1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCC2)c1
InChIInChI=1S/C24H27N3OS/c1-16-6-5-7-20(13-16)25-24(29)27(21-8-3-4-9-21)15-19-14-18-12-17(2)10-11-22(18)26-23(19)28/h5-7,10-14,21H,3-4,8-9,15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyRRSSMBDJPXZQTP-UHFFFAOYSA-N
MW405.57 g/mol
LogP5.29
Rot. Bonds4

About 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea

1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea (PubChem CID 1141809) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
PubChem CID1141809
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCC2)c1
InChIInChI=1S/C24H27N3OS/c1-16-6-5-7-20(13-16)25-24(29)27(21-8-3-4-9-21)15-19-14-18-12-17(2)10-11-22(18)26-23(19)28/h5-7,10-14,21H,3-4,8-9,15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyRRSSMBDJPXZQTP-UHFFFAOYSA-N
XLogP5.29
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141810
1-cyclopentyl-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 863738
3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1374744
1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 1374747
1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141930
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 23770181
1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1137416
3-(2-chlorophenyl)-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1449416
1-cyclohexyl-3-(2,4-dimethylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175692
1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1163852
1-cyclohexyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40611913
2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium
CID 6970285

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea (CID 1141809) is 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N(Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCC2)c1.
What is the InChIKey of 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
The InChIKey is RRSSMBDJPXZQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-16-6-5-7-20(13-16)25-24(29)27(21-8-3-4-9-21)15-19-14-18-12-17(2)10-11-22(18)26-23(19)28/h5-7,10-14,21H,3-4,8-9,15H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea has a molecular weight of 405.57 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 1141809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).